GENERAL INFO

Title: protected_disfavored_TS_regioisomer
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/306861
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C18H17N3O6
Calculation type: Geometry optimization TS
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1311.15130545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4055 5.9176 2.5896 6.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0350 -174.2439 -152.8348 -28.3431 -10.8702 -3.5664

JOB |

Energies

Energy Value Units
SCF Done: -1311.15130545 Eh
Zero-point correction 0.340606 Eh
Thermal correction to Energy 0.363345 Eh
Thermal correction to Enthalpy 0.364289 Eh
Thermal correction to Gibbs Free Energy 0.287950 Eh
Sum of electronic and zero-point Energies -1310.810700 Eh
Sum of electronic and thermal Energies -1310.787960 Eh
Sum of electronic and thermal Enthalpies -1310.787016 Eh
Sum of electronic and thermal Free Energies -1310.863356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4055 5.9176 2.5896 6.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0350 -174.2439 -152.8348 -28.3431 -10.8702 -3.5664

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